17718
  -OEChem-05241307432D

 34 34  0     0  0  0  0  0  0999 V2000
    2.0000   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  2  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADIiBGAAyAIIAAACoAiBCFACCAAAgAAAIiAAABIgIICKAkRGAIABggAAIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-bis(1-isocyanato-1-methyl-ethyl)benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-bis(2-isocyanatopropan-2-yl)benzene

> <PUBCHEM_IUPAC_NAME>
1,4-bis(2-isocyanatopropan-2-yl)benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-bis(2-isocyanatopropan-2-yl)benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-bis(1-isocyanato-1-methyl-ethyl)benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-5-7-12(8-6-11)14(3,4)16-10-18/h5-8H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
AGJCSCSSMFRMFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
244.121178

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
244.28904

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC=C(C=C1)C(C)(C)N=C=O)N=C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC=C(C=C1)C(C)(C)N=C=O)N=C=O

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.121178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
7  11  8
7  9  8
8  10  8
8  12  8
9  10  8

$$$$